(2-butoxy-2-sulfoethyl)-trimethylazanium

C9H22NO4S+ — CID 174506759

IUPAC(2-butoxy-2-sulfoethyl)-trimethylazanium
SMILESCCCCOC(C[N+](C)(C)C)S(=O)(=O)O
InChIInChI=1S/C9H21NO4S/c1-5-6-7-14-9(15(11,12)13)8-10(2,3)4/h9H,5-8H2,1-4H3/p+1
InChIKeyQALJBWMWIQXYRP-UHFFFAOYSA-O
MW240.34 g/mol
LogP0.72
Rot. Bonds7

About (2-butoxy-2-sulfoethyl)-trimethylazanium

(2-butoxy-2-sulfoethyl)-trimethylazanium (PubChem CID 174506759) has the molecular formula C9H22NO4S+ and a molecular weight of 240.34 g/mol. Its IUPAC name is (2-butoxy-2-sulfoethyl)-trimethylazanium.

Molecular Properties

Compound Name(2-butoxy-2-sulfoethyl)-trimethylazanium
PubChem CID174506759
Molecular FormulaC9H22NO4S+
Molecular Weight240.34 g/mol
Exact Mass240.13
IUPAC Name(2-butoxy-2-sulfoethyl)-trimethylazanium
SMILESCCCCOC(C[N+](C)(C)C)S(=O)(=O)O
InChIInChI=1S/C9H21NO4S/c1-5-6-7-14-9(15(11,12)13)8-10(2,3)4/h9H,5-8H2,1-4H3/p+1
InChIKeyQALJBWMWIQXYRP-UHFFFAOYSA-O
XLogP0.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2-butoxy-2-sulfoethyl)-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;1-tetradecoxyoctane-1-sulfonic acid
CID 175528792
but-1-ene;1-pentoxypropane-1-sulfonic acid
CID 174804840
(2-butoxy-3-fluoropropyl)-trimethylazanium
CID 87169985
1-pentoxyethanesulfonic acid
CID 174976726
[(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium
CID 100928868
(3-carboxy-2-tridecoxypropyl)-trimethylazanium
CID 22407177
1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane
CID 88651835
azane;1-propan-2-yloxydodecane;sulfuric acid
CID 175080413
(3-amino-3-carboxy-2-pentoxypropyl)-trimethylazanium
CID 87898833
1,1,4,4-tetrabutoxybutane
CID 139887225
2-dodecoxy-2-hydroxyethanesulfonic acid
CID 141033814
2-dodecoxytetradecyl(trimethyl)azanium
CID 175487629

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-2-sulfoethyl)-trimethylazanium?
The IUPAC name of (2-butoxy-2-sulfoethyl)-trimethylazanium (CID 174506759) is (2-butoxy-2-sulfoethyl)-trimethylazanium.
What is the SMILES notation for (2-butoxy-2-sulfoethyl)-trimethylazanium?
The canonical SMILES for (2-butoxy-2-sulfoethyl)-trimethylazanium is CCCCOC(C[N+](C)(C)C)S(=O)(=O)O.
What is the InChIKey of (2-butoxy-2-sulfoethyl)-trimethylazanium?
The InChIKey is QALJBWMWIQXYRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H21NO4S/c1-5-6-7-14-9(15(11,12)13)8-10(2,3)4/h9H,5-8H2,1-4H3/p+1.
What are the key properties of (2-butoxy-2-sulfoethyl)-trimethylazanium?
(2-butoxy-2-sulfoethyl)-trimethylazanium has a molecular weight of 240.34 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-2-sulfoethyl)-trimethylazanium is sourced from PubChem (CID 174506759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).